USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASN : amide:sc= 0.0705 K(o=0.071,f=-4.7!) USER MOD Single : A 1 ASN N :NH3+ -168:sc= 1.32 (180deg=1.21) USER MOD Single : A 7 THR OG1 : rot -24:sc= 1.22 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc=-0.000532 USER MOD Single : A 16 SER OG : rot 61:sc= 0.16 USER MOD Single : A 17 ASN : amide:sc= 0.0427 X(o=0.043,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0467 USER MOD Single : A 21 THR OG1 : rot 66:sc= 1.22 USER MOD Single : A 22 THR OG1 : rot -179:sc= 0.504 USER MOD Single : A 24 THR OG1 : rot -81:sc= 1.26 USER MOD Single : A 25 THR OG1 : rot -78:sc= 1.23 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot -0:sc= 0.684 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 92:sc= 0.0765 USER MOD Single : A 35 SER OG : rot 38:sc= 1.13 USER MOD Single : A 36 SER OG : rot 180:sc= -0.383 USER MOD Single : A 44 GLN : amide:sc= -0.25 X(o=-0.25,f=0) USER MOD Single : A 47 GLN : amide:sc= -2.51! C(o=-2.5!,f=-9.3!) USER MOD Single : A 48 MET CE :methyl -119:sc=-0.00523 (180deg=-0.175) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.030 6.693 -5.505 1.00 0.00 N ATOM 2 CA ASN A 1 -7.693 6.782 -6.107 1.00 0.00 C ATOM 3 C ASN A 1 -6.633 6.752 -5.012 1.00 0.00 C ATOM 4 O ASN A 1 -6.867 7.266 -3.921 1.00 0.00 O ATOM 5 CB ASN A 1 -7.524 8.010 -7.016 1.00 0.00 C ATOM 6 CG ASN A 1 -7.517 9.284 -6.191 1.00 0.00 C ATOM 7 OD1 ASN A 1 -6.518 9.577 -5.547 1.00 0.00 O ATOM 8 ND2 ASN A 1 -8.614 10.022 -6.157 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.734 6.509 -6.248 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.048 5.918 -4.812 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.256 7.589 -5.028 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.566 5.915 -6.755 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.594 7.929 -7.578 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.334 8.045 -7.744 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -8.645 10.864 -5.582 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -9.429 9.749 -6.706 1.00 0.00 H new ATOM 15 N PRO A 2 -5.471 6.143 -5.279 1.00 0.00 N ATOM 16 CA PRO A 2 -4.421 5.952 -4.284 1.00 0.00 C ATOM 17 C PRO A 2 -3.650 7.206 -3.860 1.00 0.00 C ATOM 18 O PRO A 2 -2.834 7.117 -2.947 1.00 0.00 O ATOM 19 CB PRO A 2 -3.512 4.873 -4.870 1.00 0.00 C ATOM 20 CG PRO A 2 -3.746 4.927 -6.368 1.00 0.00 C ATOM 21 CD PRO A 2 -5.184 5.394 -6.492 1.00 0.00 C ATOM 0 HA PRO A 2 -4.876 5.660 -3.337 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.467 5.064 -4.628 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.758 3.890 -4.468 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.058 5.617 -6.856 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.601 3.951 -6.831 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.316 6.018 -7.376 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.861 4.546 -6.596 1.00 0.00 H new ATOM 29 N GLU A 3 -3.906 8.374 -4.449 1.00 0.00 N ATOM 30 CA GLU A 3 -3.143 9.583 -4.132 1.00 0.00 C ATOM 31 C GLU A 3 -3.888 10.420 -3.078 1.00 0.00 C ATOM 32 O GLU A 3 -3.330 11.359 -2.511 1.00 0.00 O ATOM 33 CB GLU A 3 -2.822 10.344 -5.432 1.00 0.00 C ATOM 34 CG GLU A 3 -2.071 9.443 -6.428 1.00 0.00 C ATOM 35 CD GLU A 3 -1.565 10.176 -7.666 1.00 0.00 C ATOM 36 OE1 GLU A 3 -2.392 10.708 -8.447 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.339 10.184 -7.903 1.00 0.00 O ATOM 0 H GLU A 3 -4.636 8.509 -5.149 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.184 9.327 -3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.746 10.702 -5.886 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.218 11.222 -5.204 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.224 8.983 -5.919 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.732 8.635 -6.741 1.00 0.00 H new ATOM 44 N ASP A 4 -5.131 10.039 -2.774 1.00 0.00 N ATOM 45 CA ASP A 4 -5.971 10.537 -1.687 1.00 0.00 C ATOM 46 C ASP A 4 -5.676 9.795 -0.377 1.00 0.00 C ATOM 47 O ASP A 4 -5.814 10.365 0.707 1.00 0.00 O ATOM 48 CB ASP A 4 -7.435 10.238 -2.047 1.00 0.00 C ATOM 49 CG ASP A 4 -8.166 11.317 -2.839 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.830 12.521 -2.777 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.140 10.927 -3.525 1.00 0.00 O ATOM 0 H ASP A 4 -5.609 9.323 -3.321 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.777 11.602 -1.557 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.465 9.312 -2.621 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.985 10.058 -1.123 1.00 0.00 H new ATOM 56 N TRP A 5 -5.321 8.507 -0.456 1.00 0.00 N ATOM 57 CA TRP A 5 -5.231 7.597 0.695 1.00 0.00 C ATOM 58 C TRP A 5 -3.824 7.499 1.276 1.00 0.00 C ATOM 59 O TRP A 5 -3.560 6.646 2.124 1.00 0.00 O ATOM 60 CB TRP A 5 -5.740 6.220 0.293 1.00 0.00 C ATOM 61 CG TRP A 5 -7.145 6.211 -0.205 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.184 6.865 0.355 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.683 5.515 -1.356 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.325 6.635 -0.382 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.074 5.789 -1.443 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.125 4.647 -2.309 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.873 5.219 -2.439 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.909 4.075 -3.326 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.289 4.340 -3.374 1.00 0.00 C ATOM 0 H TRP A 5 -5.083 8.058 -1.340 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.856 8.012 1.486 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.089 5.816 -0.482 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.666 5.552 1.151 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.129 7.475 1.244 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.238 7.038 -0.171 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.072 4.414 -2.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.927 5.450 -2.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.453 3.435 -4.067 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.903 3.870 -4.128 1.00 0.00 H new ATOM 80 N PHE A 6 -2.918 8.333 0.777 1.00 0.00 N ATOM 81 CA PHE A 6 -1.529 8.355 1.163 1.00 0.00 C ATOM 82 C PHE A 6 -1.417 8.766 2.631 1.00 0.00 C ATOM 83 O PHE A 6 -1.889 9.851 2.992 1.00 0.00 O ATOM 84 CB PHE A 6 -0.813 9.340 0.237 1.00 0.00 C ATOM 85 CG PHE A 6 0.684 9.352 0.404 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.425 8.207 0.061 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.338 10.504 0.879 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.822 8.209 0.183 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.737 10.510 0.990 1.00 0.00 C ATOM 90 CZ PHE A 6 3.470 9.364 0.642 1.00 0.00 C ATOM 0 H PHE A 6 -3.147 9.032 0.070 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.067 7.372 1.067 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.052 9.092 -0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.198 10.343 0.421 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.917 7.324 -0.297 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.767 11.378 1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.393 7.329 -0.074 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.248 11.394 1.342 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.546 9.373 0.729 1.00 0.00 H new ATOM 100 N THR A 7 -0.781 7.926 3.452 1.00 0.00 N ATOM 101 CA THR A 7 -0.452 8.233 4.837 1.00 0.00 C ATOM 102 C THR A 7 1.059 7.976 5.034 1.00 0.00 C ATOM 103 O THR A 7 1.477 6.849 5.312 1.00 0.00 O ATOM 104 CB THR A 7 -1.417 7.547 5.838 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.232 6.163 6.056 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.896 7.693 5.460 1.00 0.00 C ATOM 0 H THR A 7 -0.477 6.997 3.162 1.00 0.00 H new ATOM 0 HA THR A 7 -0.618 9.286 5.066 1.00 0.00 H new ATOM 0 HB THR A 7 -1.157 8.091 6.746 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.777 5.768 5.283 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.513 7.189 6.204 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.160 8.750 5.425 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.068 7.244 4.482 1.00 0.00 H new ATOM 114 N PRO A 8 1.928 8.984 4.828 1.00 0.00 N ATOM 115 CA PRO A 8 3.379 8.832 4.937 1.00 0.00 C ATOM 116 C PRO A 8 3.834 8.555 6.374 1.00 0.00 C ATOM 117 O PRO A 8 4.954 8.092 6.582 1.00 0.00 O ATOM 118 CB PRO A 8 3.968 10.138 4.407 1.00 0.00 C ATOM 119 CG PRO A 8 2.870 11.167 4.669 1.00 0.00 C ATOM 120 CD PRO A 8 1.584 10.363 4.538 1.00 0.00 C ATOM 0 HA PRO A 8 3.722 7.970 4.365 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.892 10.399 4.924 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.205 10.068 3.345 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.965 11.611 5.660 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.907 11.984 3.949 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.826 10.728 5.232 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.169 10.456 3.534 1.00 0.00 H new ATOM 128 N ASP A 9 2.950 8.783 7.350 1.00 0.00 N ATOM 129 CA ASP A 9 3.122 8.575 8.782 1.00 0.00 C ATOM 130 C ASP A 9 3.765 7.236 9.052 1.00 0.00 C ATOM 131 O ASP A 9 4.772 7.138 9.752 1.00 0.00 O ATOM 132 CB ASP A 9 1.745 8.605 9.472 1.00 0.00 C ATOM 133 CG ASP A 9 1.525 9.883 10.256 1.00 0.00 C ATOM 134 OD1 ASP A 9 1.579 10.966 9.647 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.241 9.785 11.472 1.00 0.00 O ATOM 0 H ASP A 9 2.022 9.147 7.136 1.00 0.00 H new ATOM 0 HA ASP A 9 3.762 9.367 9.171 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.962 8.502 8.721 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.658 7.750 10.142 1.00 0.00 H new ATOM 140 N THR A 10 3.173 6.204 8.466 1.00 0.00 N ATOM 141 CA THR A 10 3.520 4.824 8.714 1.00 0.00 C ATOM 142 C THR A 10 4.234 4.229 7.492 1.00 0.00 C ATOM 143 O THR A 10 5.013 3.279 7.611 1.00 0.00 O ATOM 144 CB THR A 10 2.216 4.121 9.128 1.00 0.00 C ATOM 145 OG1 THR A 10 2.444 2.860 9.704 1.00 0.00 O ATOM 146 CG2 THR A 10 1.212 4.000 7.979 1.00 0.00 C ATOM 0 H THR A 10 2.419 6.314 7.788 1.00 0.00 H new ATOM 0 HA THR A 10 4.240 4.696 9.522 1.00 0.00 H new ATOM 0 HB THR A 10 1.775 4.768 9.887 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.587 2.454 9.952 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.313 3.496 8.333 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.951 4.995 7.617 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.656 3.423 7.167 1.00 0.00 H new ATOM 154 N CYS A 11 4.018 4.810 6.306 1.00 0.00 N ATOM 155 CA CYS A 11 4.501 4.259 5.052 1.00 0.00 C ATOM 156 C CYS A 11 5.926 4.733 4.777 1.00 0.00 C ATOM 157 O CYS A 11 6.196 5.931 4.841 1.00 0.00 O ATOM 158 CB CYS A 11 3.566 4.691 3.928 1.00 0.00 C ATOM 159 SG CYS A 11 3.743 3.731 2.412 1.00 0.00 S ATOM 0 H CYS A 11 3.499 5.681 6.198 1.00 0.00 H new ATOM 0 HA CYS A 11 4.515 3.171 5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.536 4.613 4.277 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.747 5.742 3.703 1.00 0.00 H new ATOM 164 N ALA A 12 6.819 3.822 4.389 1.00 0.00 N ATOM 165 CA ALA A 12 8.246 4.060 4.192 1.00 0.00 C ATOM 166 C ALA A 12 8.546 4.707 2.830 1.00 0.00 C ATOM 167 O ALA A 12 9.671 4.609 2.335 1.00 0.00 O ATOM 168 CB ALA A 12 8.968 2.713 4.322 1.00 0.00 C ATOM 0 H ALA A 12 6.554 2.856 4.195 1.00 0.00 H new ATOM 0 HA ALA A 12 8.599 4.763 4.947 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.039 2.859 4.179 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.787 2.298 5.313 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.592 2.024 3.566 1.00 0.00 H new ATOM 174 N TYR A 13 7.544 5.304 2.180 1.00 0.00 N ATOM 175 CA TYR A 13 7.644 5.836 0.829 1.00 0.00 C ATOM 176 C TYR A 13 7.064 7.240 0.802 1.00 0.00 C ATOM 177 O TYR A 13 6.091 7.505 1.515 1.00 0.00 O ATOM 178 CB TYR A 13 6.897 4.924 -0.150 1.00 0.00 C ATOM 179 CG TYR A 13 7.532 3.558 -0.277 1.00 0.00 C ATOM 180 CD1 TYR A 13 7.180 2.536 0.619 1.00 0.00 C ATOM 181 CD2 TYR A 13 8.523 3.328 -1.245 1.00 0.00 C ATOM 182 CE1 TYR A 13 7.856 1.308 0.589 1.00 0.00 C ATOM 183 CE2 TYR A 13 9.193 2.093 -1.292 1.00 0.00 C ATOM 184 CZ TYR A 13 8.892 1.091 -0.345 1.00 0.00 C ATOM 185 OH TYR A 13 9.639 -0.045 -0.284 1.00 0.00 O ATOM 0 H TYR A 13 6.620 5.431 2.593 1.00 0.00 H new ATOM 0 HA TYR A 13 8.690 5.877 0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.865 4.811 0.181 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.867 5.398 -1.131 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.386 2.696 1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.771 4.102 -1.956 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.583 0.526 1.282 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.938 1.911 -2.053 1.00 0.00 H new ATOM 0 HH TYR A 13 10.308 -0.036 -1.000 1.00 0.00 H new ATOM 195 N GLY A 14 7.638 8.121 -0.017 1.00 0.00 N ATOM 196 CA GLY A 14 7.214 9.511 -0.138 1.00 0.00 C ATOM 197 C GLY A 14 6.233 9.726 -1.292 1.00 0.00 C ATOM 198 O GLY A 14 5.585 10.766 -1.352 1.00 0.00 O ATOM 0 H GLY A 14 8.423 7.883 -0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.748 9.828 0.795 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.090 10.143 -0.287 1.00 0.00 H new ATOM 202 N ASP A 15 6.062 8.742 -2.180 1.00 0.00 N ATOM 203 CA ASP A 15 5.150 8.820 -3.318 1.00 0.00 C ATOM 204 C ASP A 15 4.063 7.784 -3.129 1.00 0.00 C ATOM 205 O ASP A 15 4.358 6.622 -2.836 1.00 0.00 O ATOM 206 CB ASP A 15 5.860 8.483 -4.636 1.00 0.00 C ATOM 207 CG ASP A 15 6.928 9.475 -5.072 1.00 0.00 C ATOM 208 OD1 ASP A 15 6.579 10.559 -5.585 1.00 0.00 O ATOM 209 OD2 ASP A 15 8.131 9.129 -5.009 1.00 0.00 O ATOM 0 H ASP A 15 6.563 7.855 -2.125 1.00 0.00 H new ATOM 0 HA ASP A 15 4.758 9.836 -3.366 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.319 7.499 -4.541 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.111 8.411 -5.425 1.00 0.00 H new ATOM 214 N SER A 16 2.817 8.172 -3.382 1.00 0.00 N ATOM 215 CA SER A 16 1.666 7.282 -3.359 1.00 0.00 C ATOM 216 C SER A 16 1.787 6.177 -4.424 1.00 0.00 C ATOM 217 O SER A 16 1.430 5.029 -4.159 1.00 0.00 O ATOM 218 CB SER A 16 0.370 8.098 -3.521 1.00 0.00 C ATOM 219 OG SER A 16 0.583 9.453 -3.903 1.00 0.00 O ATOM 0 H SER A 16 2.576 9.136 -3.614 1.00 0.00 H new ATOM 0 HA SER A 16 1.633 6.778 -2.393 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.260 7.615 -4.268 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.180 8.079 -2.580 1.00 0.00 H new ATOM 0 HG SER A 16 1.039 9.481 -4.770 1.00 0.00 H new ATOM 225 N ASN A 17 2.353 6.491 -5.602 1.00 0.00 N ATOM 226 CA ASN A 17 2.596 5.538 -6.691 1.00 0.00 C ATOM 227 C ASN A 17 3.590 4.520 -6.200 1.00 0.00 C ATOM 228 O ASN A 17 3.281 3.331 -6.258 1.00 0.00 O ATOM 229 CB ASN A 17 3.076 6.228 -7.983 1.00 0.00 C ATOM 230 CG ASN A 17 1.936 6.870 -8.770 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.532 6.395 -9.827 1.00 0.00 O ATOM 232 ND2 ASN A 17 1.367 7.950 -8.271 1.00 0.00 N ATOM 0 H ASN A 17 2.660 7.438 -5.825 1.00 0.00 H new ATOM 0 HA ASN A 17 1.659 5.049 -6.958 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.812 6.991 -7.730 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.580 5.496 -8.614 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.590 8.391 -8.764 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.703 8.344 -7.392 1.00 0.00 H new ATOM 239 N THR A 18 4.748 4.943 -5.697 1.00 0.00 N ATOM 240 CA THR A 18 5.722 3.993 -5.206 1.00 0.00 C ATOM 241 C THR A 18 5.121 3.151 -4.083 1.00 0.00 C ATOM 242 O THR A 18 5.162 1.927 -4.176 1.00 0.00 O ATOM 243 CB THR A 18 7.013 4.690 -4.779 1.00 0.00 C ATOM 244 OG1 THR A 18 7.407 5.615 -5.768 1.00 0.00 O ATOM 245 CG2 THR A 18 8.129 3.662 -4.624 1.00 0.00 C ATOM 0 H THR A 18 5.024 5.922 -5.623 1.00 0.00 H new ATOM 0 HA THR A 18 5.989 3.318 -6.019 1.00 0.00 H new ATOM 0 HB THR A 18 6.834 5.201 -3.833 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.234 6.060 -5.489 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.047 4.165 -4.319 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.847 2.931 -3.866 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.291 3.155 -5.575 1.00 0.00 H new ATOM 253 N ALA A 19 4.504 3.783 -3.080 1.00 0.00 N ATOM 254 CA ALA A 19 3.928 3.108 -1.931 1.00 0.00 C ATOM 255 C ALA A 19 2.988 1.988 -2.373 1.00 0.00 C ATOM 256 O ALA A 19 3.224 0.821 -2.054 1.00 0.00 O ATOM 257 CB ALA A 19 3.198 4.105 -1.031 1.00 0.00 C ATOM 0 H ALA A 19 4.393 4.797 -3.051 1.00 0.00 H new ATOM 0 HA ALA A 19 4.740 2.660 -1.357 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.773 3.580 -0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.901 4.861 -0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.399 4.586 -1.595 1.00 0.00 H new ATOM 263 N TRP A 20 1.958 2.344 -3.142 1.00 0.00 N ATOM 264 CA TRP A 20 0.984 1.425 -3.704 1.00 0.00 C ATOM 265 C TRP A 20 1.674 0.322 -4.498 1.00 0.00 C ATOM 266 O TRP A 20 1.328 -0.845 -4.349 1.00 0.00 O ATOM 267 CB TRP A 20 0.035 2.216 -4.605 1.00 0.00 C ATOM 268 CG TRP A 20 -1.020 1.425 -5.315 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.871 0.772 -6.490 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.404 1.212 -4.920 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.082 0.239 -6.880 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.073 0.504 -5.958 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.166 1.571 -3.792 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.444 0.220 -5.896 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.549 1.322 -3.732 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.188 0.655 -4.791 1.00 0.00 C ATOM 0 H TRP A 20 1.778 3.315 -3.396 1.00 0.00 H new ATOM 0 HA TRP A 20 0.424 0.950 -2.898 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.457 2.977 -3.999 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.630 2.740 -5.352 1.00 0.00 H new ATOM 0 HD1 TRP A 20 0.055 0.682 -7.039 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.227 -0.286 -7.743 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.678 2.048 -2.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.923 -0.329 -6.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.119 1.643 -2.873 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.253 0.478 -4.753 1.00 0.00 H new ATOM 287 N THR A 21 2.632 0.670 -5.356 1.00 0.00 N ATOM 288 CA THR A 21 3.327 -0.272 -6.216 1.00 0.00 C ATOM 289 C THR A 21 4.080 -1.316 -5.384 1.00 0.00 C ATOM 290 O THR A 21 3.966 -2.510 -5.677 1.00 0.00 O ATOM 291 CB THR A 21 4.242 0.511 -7.161 1.00 0.00 C ATOM 292 OG1 THR A 21 3.485 1.378 -7.987 1.00 0.00 O ATOM 293 CG2 THR A 21 4.975 -0.387 -8.134 1.00 0.00 C ATOM 0 H THR A 21 2.949 1.633 -5.471 1.00 0.00 H new ATOM 0 HA THR A 21 2.613 -0.832 -6.821 1.00 0.00 H new ATOM 0 HB THR A 21 4.937 1.040 -6.508 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.065 2.071 -7.436 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.610 0.219 -8.781 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.591 -1.096 -7.581 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.252 -0.932 -8.742 1.00 0.00 H new ATOM 301 N THR A 22 4.791 -0.915 -4.326 1.00 0.00 N ATOM 302 CA THR A 22 5.394 -1.876 -3.418 1.00 0.00 C ATOM 303 C THR A 22 4.285 -2.737 -2.793 1.00 0.00 C ATOM 304 O THR A 22 4.376 -3.962 -2.819 1.00 0.00 O ATOM 305 CB THR A 22 6.250 -1.176 -2.355 1.00 0.00 C ATOM 306 OG1 THR A 22 7.065 -0.152 -2.894 1.00 0.00 O ATOM 307 CG2 THR A 22 7.154 -2.180 -1.644 1.00 0.00 C ATOM 0 H THR A 22 4.958 0.062 -4.084 1.00 0.00 H new ATOM 0 HA THR A 22 6.070 -2.527 -3.973 1.00 0.00 H new ATOM 0 HB THR A 22 5.547 -0.726 -1.654 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.602 0.249 -2.179 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.753 -1.663 -0.894 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.542 -2.941 -1.159 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.813 -2.654 -2.371 1.00 0.00 H new ATOM 315 N CYS A 23 3.203 -2.119 -2.294 1.00 0.00 N ATOM 316 CA CYS A 23 2.112 -2.853 -1.665 1.00 0.00 C ATOM 317 C CYS A 23 1.440 -3.857 -2.602 1.00 0.00 C ATOM 318 O CYS A 23 0.821 -4.800 -2.113 1.00 0.00 O ATOM 319 CB CYS A 23 0.999 -1.935 -1.151 1.00 0.00 C ATOM 320 SG CYS A 23 1.322 -0.645 0.076 1.00 0.00 S ATOM 0 H CYS A 23 3.067 -1.108 -2.318 1.00 0.00 H new ATOM 0 HA CYS A 23 2.599 -3.373 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.569 -1.441 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.225 -2.580 -0.735 1.00 0.00 H new ATOM 325 N THR A 24 1.514 -3.664 -3.919 1.00 0.00 N ATOM 326 CA THR A 24 0.735 -4.436 -4.873 1.00 0.00 C ATOM 327 C THR A 24 1.577 -5.438 -5.662 1.00 0.00 C ATOM 328 O THR A 24 1.000 -6.229 -6.406 1.00 0.00 O ATOM 329 CB THR A 24 -0.110 -3.515 -5.777 1.00 0.00 C ATOM 330 OG1 THR A 24 0.670 -2.477 -6.329 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.277 -2.872 -5.017 1.00 0.00 C ATOM 0 H THR A 24 2.119 -2.965 -4.350 1.00 0.00 H new ATOM 0 HA THR A 24 0.039 -5.046 -4.297 1.00 0.00 H new ATOM 0 HB THR A 24 -0.500 -4.155 -6.569 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.770 -1.758 -5.671 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.844 -2.232 -5.694 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.929 -3.652 -4.624 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.889 -2.274 -4.192 1.00 0.00 H new ATOM 339 N THR A 25 2.900 -5.480 -5.478 1.00 0.00 N ATOM 340 CA THR A 25 3.780 -6.372 -6.228 1.00 0.00 C ATOM 341 C THR A 25 4.687 -7.147 -5.256 1.00 0.00 C ATOM 342 O THR A 25 4.895 -6.670 -4.136 1.00 0.00 O ATOM 343 CB THR A 25 4.546 -5.543 -7.273 1.00 0.00 C ATOM 344 OG1 THR A 25 5.442 -4.622 -6.675 1.00 0.00 O ATOM 345 CG2 THR A 25 3.655 -4.742 -8.231 1.00 0.00 C ATOM 0 H THR A 25 3.389 -4.893 -4.802 1.00 0.00 H new ATOM 0 HA THR A 25 3.213 -7.127 -6.773 1.00 0.00 H new ATOM 0 HB THR A 25 5.081 -6.302 -7.844 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.942 -3.847 -6.343 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.280 -4.189 -8.932 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.008 -5.424 -8.782 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.043 -4.043 -7.660 1.00 0.00 H new ATOM 353 N PRO A 26 5.246 -8.318 -5.619 1.00 0.00 N ATOM 354 CA PRO A 26 5.969 -9.147 -4.659 1.00 0.00 C ATOM 355 C PRO A 26 7.225 -8.431 -4.156 1.00 0.00 C ATOM 356 O PRO A 26 7.996 -7.886 -4.948 1.00 0.00 O ATOM 357 CB PRO A 26 6.274 -10.469 -5.367 1.00 0.00 C ATOM 358 CG PRO A 26 6.200 -10.119 -6.851 1.00 0.00 C ATOM 359 CD PRO A 26 5.198 -8.966 -6.922 1.00 0.00 C ATOM 0 HA PRO A 26 5.376 -9.341 -3.765 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.259 -10.849 -5.095 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.550 -11.240 -5.102 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.175 -9.822 -7.238 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.868 -10.971 -7.444 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.461 -8.267 -7.716 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.195 -9.333 -7.140 1.00 0.00 H new ATOM 367 N GLY A 27 7.417 -8.426 -2.838 1.00 0.00 N ATOM 368 CA GLY A 27 8.412 -7.619 -2.148 1.00 0.00 C ATOM 369 C GLY A 27 8.324 -7.873 -0.643 1.00 0.00 C ATOM 370 O GLY A 27 7.568 -8.746 -0.206 1.00 0.00 O ATOM 0 H GLY A 27 6.865 -9.003 -2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.410 -7.865 -2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.248 -6.562 -2.359 1.00 0.00 H new ATOM 374 N GLN A 28 9.059 -7.106 0.167 1.00 0.00 N ATOM 375 CA GLN A 28 9.063 -7.254 1.625 1.00 0.00 C ATOM 376 C GLN A 28 7.703 -6.940 2.244 1.00 0.00 C ATOM 377 O GLN A 28 7.357 -7.488 3.294 1.00 0.00 O ATOM 378 CB GLN A 28 10.153 -6.374 2.261 1.00 0.00 C ATOM 379 CG GLN A 28 9.959 -4.851 2.149 1.00 0.00 C ATOM 380 CD GLN A 28 11.292 -4.131 1.968 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.940 -3.719 2.934 1.00 0.00 O ATOM 382 NE2 GLN A 28 11.736 -3.996 0.731 1.00 0.00 N ATOM 0 H GLN A 28 9.670 -6.363 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 28 9.283 -8.301 1.835 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.226 -6.632 3.318 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.109 -6.631 1.804 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.306 -4.627 1.306 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.462 -4.479 3.045 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.182 -4.345 -0.051 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.633 -3.543 0.558 1.00 0.00 H new ATOM 391 N THR A 29 6.946 -6.064 1.595 1.00 0.00 N ATOM 392 CA THR A 29 5.705 -5.485 2.066 1.00 0.00 C ATOM 393 C THR A 29 4.855 -5.253 0.807 1.00 0.00 C ATOM 394 O THR A 29 4.638 -4.119 0.379 1.00 0.00 O ATOM 395 CB THR A 29 6.036 -4.223 2.903 1.00 0.00 C ATOM 396 OG1 THR A 29 7.116 -3.469 2.375 1.00 0.00 O ATOM 397 CG2 THR A 29 6.432 -4.592 4.329 1.00 0.00 C ATOM 0 H THR A 29 7.203 -5.721 0.669 1.00 0.00 H new ATOM 0 HA THR A 29 5.127 -6.116 2.741 1.00 0.00 H new ATOM 0 HB THR A 29 5.122 -3.629 2.877 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.277 -2.686 2.943 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.658 -3.685 4.890 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.609 -5.121 4.810 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.312 -5.234 4.307 1.00 0.00 H new ATOM 405 N CYS A 30 4.416 -6.362 0.198 1.00 0.00 N ATOM 406 CA CYS A 30 3.240 -6.454 -0.665 1.00 0.00 C ATOM 407 C CYS A 30 2.008 -6.449 0.242 1.00 0.00 C ATOM 408 O CYS A 30 2.113 -5.917 1.339 1.00 0.00 O ATOM 409 CB CYS A 30 3.329 -7.698 -1.563 1.00 0.00 C ATOM 410 SG CYS A 30 2.151 -7.723 -2.950 1.00 0.00 S ATOM 0 H CYS A 30 4.895 -7.257 0.300 1.00 0.00 H new ATOM 0 HA CYS A 30 3.175 -5.607 -1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.341 -7.769 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.166 -8.584 -0.950 1.00 0.00 H new ATOM 0 HG CYS A 30 1.421 -6.648 -2.918 1.00 0.00 H new ATOM 415 N TYR A 31 0.892 -7.062 -0.170 1.00 0.00 N ATOM 416 CA TYR A 31 -0.503 -6.958 0.282 1.00 0.00 C ATOM 417 C TYR A 31 -0.663 -6.460 1.714 1.00 0.00 C ATOM 418 O TYR A 31 -1.356 -5.485 1.953 1.00 0.00 O ATOM 419 CB TYR A 31 -1.095 -8.369 0.069 1.00 0.00 C ATOM 420 CG TYR A 31 -2.505 -8.694 0.542 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.749 -9.000 1.895 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.577 -8.761 -0.371 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.026 -9.395 2.331 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.869 -9.096 0.063 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.094 -9.445 1.409 1.00 0.00 C ATOM 426 OH TYR A 31 -6.331 -9.863 1.794 1.00 0.00 O ATOM 0 H TYR A 31 0.955 -7.735 -0.934 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.036 -6.198 -0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.059 -8.575 -1.001 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.422 -9.077 0.553 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.942 -8.930 2.609 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.402 -8.552 -1.416 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.189 -9.659 3.366 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.692 -9.086 -0.636 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.941 -9.831 1.027 1.00 0.00 H new ATOM 436 N THR A 32 0.067 -7.011 2.668 1.00 0.00 N ATOM 437 CA THR A 32 0.121 -6.504 4.037 1.00 0.00 C ATOM 438 C THR A 32 0.218 -4.959 4.133 1.00 0.00 C ATOM 439 O THR A 32 -0.546 -4.318 4.851 1.00 0.00 O ATOM 440 CB THR A 32 1.303 -7.177 4.748 1.00 0.00 C ATOM 441 OG1 THR A 32 1.467 -8.543 4.370 1.00 0.00 O ATOM 442 CG2 THR A 32 1.026 -7.085 6.234 1.00 0.00 C ATOM 0 H THR A 32 0.649 -7.835 2.516 1.00 0.00 H new ATOM 0 HA THR A 32 -0.821 -6.753 4.525 1.00 0.00 H new ATOM 0 HB THR A 32 2.228 -6.672 4.469 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.089 -8.601 3.615 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.842 -7.552 6.786 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.944 -6.038 6.525 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.092 -7.599 6.463 1.00 0.00 H new ATOM 450 N CYS A 33 1.101 -4.369 3.333 1.00 0.00 N ATOM 451 CA CYS A 33 1.359 -2.956 3.108 1.00 0.00 C ATOM 452 C CYS A 33 0.109 -2.150 2.793 1.00 0.00 C ATOM 453 O CYS A 33 -0.007 -1.015 3.229 1.00 0.00 O ATOM 454 CB CYS A 33 2.354 -2.904 1.959 1.00 0.00 C ATOM 455 SG CYS A 33 2.832 -1.315 1.256 1.00 0.00 S ATOM 0 H CYS A 33 1.724 -4.940 2.762 1.00 0.00 H new ATOM 0 HA CYS A 33 1.748 -2.497 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.266 -3.397 2.296 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.946 -3.508 1.149 1.00 0.00 H new ATOM 460 N CYS A 34 -0.866 -2.704 2.084 1.00 0.00 N ATOM 461 CA CYS A 34 -2.162 -2.072 1.885 1.00 0.00 C ATOM 462 C CYS A 34 -2.731 -1.580 3.218 1.00 0.00 C ATOM 463 O CYS A 34 -3.305 -0.498 3.268 1.00 0.00 O ATOM 464 CB CYS A 34 -3.083 -3.064 1.205 1.00 0.00 C ATOM 465 SG CYS A 34 -2.503 -3.617 -0.423 1.00 0.00 S ATOM 0 H CYS A 34 -0.778 -3.612 1.628 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.060 -1.195 1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.203 -3.934 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.068 -2.611 1.093 1.00 0.00 H new ATOM 470 N SER A 35 -2.504 -2.327 4.299 1.00 0.00 N ATOM 471 CA SER A 35 -2.786 -1.881 5.650 1.00 0.00 C ATOM 472 C SER A 35 -1.706 -0.898 6.116 1.00 0.00 C ATOM 473 O SER A 35 -2.042 0.244 6.426 1.00 0.00 O ATOM 474 CB SER A 35 -2.926 -3.085 6.593 1.00 0.00 C ATOM 475 OG SER A 35 -3.920 -2.838 7.573 1.00 0.00 O ATOM 0 H SER A 35 -2.115 -3.269 4.253 1.00 0.00 H new ATOM 0 HA SER A 35 -3.738 -1.350 5.666 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.186 -3.975 6.020 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.971 -3.287 7.078 1.00 0.00 H new ATOM 0 HG SER A 35 -4.666 -2.350 7.166 1.00 0.00 H new ATOM 481 N SER A 36 -0.429 -1.298 6.165 1.00 0.00 N ATOM 482 CA SER A 36 0.668 -0.614 6.858 1.00 0.00 C ATOM 483 C SER A 36 1.264 0.564 6.060 1.00 0.00 C ATOM 484 O SER A 36 2.455 0.866 6.174 1.00 0.00 O ATOM 485 CB SER A 36 1.708 -1.661 7.311 1.00 0.00 C ATOM 486 OG SER A 36 1.913 -2.691 6.357 1.00 0.00 O ATOM 0 H SER A 36 -0.118 -2.150 5.699 1.00 0.00 H new ATOM 0 HA SER A 36 0.269 -0.127 7.748 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.657 -1.161 7.506 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.382 -2.105 8.252 1.00 0.00 H new ATOM 0 HG SER A 36 2.581 -3.323 6.696 1.00 0.00 H new ATOM 492 N CYS A 37 0.454 1.238 5.237 1.00 0.00 N ATOM 493 CA CYS A 37 0.871 2.367 4.411 1.00 0.00 C ATOM 494 C CYS A 37 -0.270 3.365 4.179 1.00 0.00 C ATOM 495 O CYS A 37 -0.006 4.568 4.213 1.00 0.00 O ATOM 496 CB CYS A 37 1.441 1.851 3.078 1.00 0.00 C ATOM 497 SG CYS A 37 3.252 1.832 2.971 1.00 0.00 S ATOM 0 H CYS A 37 -0.533 1.005 5.127 1.00 0.00 H new ATOM 0 HA CYS A 37 1.651 2.909 4.945 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.072 0.839 2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.051 2.470 2.270 1.00 0.00 H new ATOM 502 N PHE A 38 -1.501 2.919 3.914 1.00 0.00 N ATOM 503 CA PHE A 38 -2.633 3.773 3.533 1.00 0.00 C ATOM 504 C PHE A 38 -3.643 3.862 4.669 1.00 0.00 C ATOM 505 O PHE A 38 -3.531 3.171 5.689 1.00 0.00 O ATOM 506 CB PHE A 38 -3.237 3.272 2.206 1.00 0.00 C ATOM 507 CG PHE A 38 -2.541 3.721 0.921 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.222 4.224 0.899 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.252 3.677 -0.291 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.637 4.690 -0.289 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.684 4.183 -1.469 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.375 4.687 -1.480 1.00 0.00 C ATOM 0 H PHE A 38 -1.746 1.930 3.959 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.291 4.793 3.359 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.244 2.182 2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.276 3.597 2.161 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.651 4.251 1.815 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.244 3.250 -0.315 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.381 5.051 -0.285 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.263 4.185 -2.381 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.942 5.067 -2.393 1.00 0.00 H new ATOM 522 N ASP A 39 -4.643 4.732 4.513 1.00 0.00 N ATOM 523 CA ASP A 39 -5.855 4.631 5.315 1.00 0.00 C ATOM 524 C ASP A 39 -6.514 3.300 5.032 1.00 0.00 C ATOM 525 O ASP A 39 -6.335 2.707 3.972 1.00 0.00 O ATOM 526 CB ASP A 39 -6.914 5.675 4.948 1.00 0.00 C ATOM 527 CG ASP A 39 -6.528 7.116 5.230 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.601 7.500 6.419 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.260 7.862 4.265 1.00 0.00 O ATOM 0 H ASP A 39 -4.635 5.504 3.846 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.542 4.768 6.350 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.144 5.578 3.887 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.830 5.448 5.494 1.00 0.00 H new ATOM 534 N VAL A 40 -7.426 2.947 5.918 1.00 0.00 N ATOM 535 CA VAL A 40 -8.381 1.873 5.783 1.00 0.00 C ATOM 536 C VAL A 40 -9.127 1.877 4.432 1.00 0.00 C ATOM 537 O VAL A 40 -9.440 0.809 3.898 1.00 0.00 O ATOM 538 CB VAL A 40 -9.308 2.002 7.006 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.018 3.370 7.096 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.342 0.888 7.042 1.00 0.00 C ATOM 0 H VAL A 40 -7.522 3.437 6.807 1.00 0.00 H new ATOM 0 HA VAL A 40 -7.886 0.902 5.769 1.00 0.00 H new ATOM 0 HB VAL A 40 -8.653 1.917 7.873 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -10.655 3.392 7.980 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.273 4.163 7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.628 3.522 6.206 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -10.979 1.011 7.918 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -10.953 0.930 6.140 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -9.836 -0.076 7.093 1.00 0.00 H new ATOM 550 N VAL A 41 -9.427 3.062 3.884 1.00 0.00 N ATOM 551 CA VAL A 41 -10.101 3.229 2.600 1.00 0.00 C ATOM 552 C VAL A 41 -9.166 2.744 1.490 1.00 0.00 C ATOM 553 O VAL A 41 -9.573 1.984 0.606 1.00 0.00 O ATOM 554 CB VAL A 41 -10.499 4.714 2.396 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.501 4.883 1.246 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.103 5.354 3.660 1.00 0.00 C ATOM 0 H VAL A 41 -9.201 3.948 4.335 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.017 2.639 2.575 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.566 5.225 2.156 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.754 5.937 1.136 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.057 4.518 0.320 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.405 4.314 1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.361 6.393 3.454 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.000 4.808 3.951 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.376 5.315 4.471 1.00 0.00 H new ATOM 566 N GLY A 42 -7.900 3.156 1.566 1.00 0.00 N ATOM 567 CA GLY A 42 -6.881 2.807 0.605 1.00 0.00 C ATOM 568 C GLY A 42 -6.485 1.350 0.727 1.00 0.00 C ATOM 569 O GLY A 42 -6.278 0.714 -0.306 1.00 0.00 O ATOM 0 H GLY A 42 -7.558 3.754 2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.246 3.004 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.005 3.438 0.755 1.00 0.00 H new ATOM 573 N GLU A 43 -6.441 0.806 1.947 1.00 0.00 N ATOM 574 CA GLU A 43 -6.282 -0.621 2.185 1.00 0.00 C ATOM 575 C GLU A 43 -7.258 -1.415 1.320 1.00 0.00 C ATOM 576 O GLU A 43 -6.812 -2.234 0.524 1.00 0.00 O ATOM 577 CB GLU A 43 -6.407 -1.009 3.676 1.00 0.00 C ATOM 578 CG GLU A 43 -6.158 -2.527 3.802 1.00 0.00 C ATOM 579 CD GLU A 43 -6.014 -3.093 5.213 1.00 0.00 C ATOM 580 OE1 GLU A 43 -6.108 -2.364 6.227 1.00 0.00 O ATOM 581 OE2 GLU A 43 -5.761 -4.315 5.320 1.00 0.00 O ATOM 0 H GLU A 43 -6.516 1.356 2.803 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.263 -0.878 1.897 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.685 -0.454 4.275 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.397 -0.754 4.054 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.981 -3.047 3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.252 -2.769 3.246 1.00 0.00 H new ATOM 588 N GLN A 44 -8.567 -1.181 1.422 1.00 0.00 N ATOM 589 CA GLN A 44 -9.559 -2.016 0.766 1.00 0.00 C ATOM 590 C GLN A 44 -9.633 -1.735 -0.735 1.00 0.00 C ATOM 591 O GLN A 44 -10.303 -2.460 -1.471 1.00 0.00 O ATOM 592 CB GLN A 44 -10.891 -1.815 1.499 1.00 0.00 C ATOM 593 CG GLN A 44 -12.052 -2.598 0.881 1.00 0.00 C ATOM 594 CD GLN A 44 -13.220 -2.843 1.831 1.00 0.00 C ATOM 595 OE1 GLN A 44 -14.372 -2.656 1.453 1.00 0.00 O ATOM 596 NE2 GLN A 44 -12.974 -3.326 3.035 1.00 0.00 N ATOM 0 H GLN A 44 -8.962 -0.410 1.960 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.282 -3.068 0.828 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.773 -2.117 2.540 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -11.139 -0.754 1.501 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -12.416 -2.056 0.008 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.679 -3.559 0.527 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.012 -3.477 3.337 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -13.746 -3.548 3.663 1.00 0.00 H new ATOM 605 N ALA A 45 -8.940 -0.712 -1.232 1.00 0.00 N ATOM 606 CA ALA A 45 -8.625 -0.651 -2.646 1.00 0.00 C ATOM 607 C ALA A 45 -7.424 -1.555 -2.947 1.00 0.00 C ATOM 608 O ALA A 45 -7.508 -2.466 -3.771 1.00 0.00 O ATOM 609 CB ALA A 45 -8.434 0.810 -3.063 1.00 0.00 C ATOM 0 H ALA A 45 -8.593 0.073 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.448 -1.035 -3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.197 0.857 -4.126 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.352 1.366 -2.871 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.617 1.248 -2.490 1.00 0.00 H new ATOM 615 N CYS A 46 -6.313 -1.312 -2.260 1.00 0.00 N ATOM 616 CA CYS A 46 -5.023 -1.946 -2.453 1.00 0.00 C ATOM 617 C CYS A 46 -5.089 -3.467 -2.298 1.00 0.00 C ATOM 618 O CYS A 46 -4.633 -4.150 -3.209 1.00 0.00 O ATOM 619 CB CYS A 46 -4.038 -1.269 -1.500 1.00 0.00 C ATOM 620 SG CYS A 46 -2.348 -1.894 -1.487 1.00 0.00 S ATOM 0 H CYS A 46 -6.293 -0.623 -1.508 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.679 -1.810 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.004 -0.208 -1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.436 -1.349 -0.489 1.00 0.00 H new ATOM 625 N GLN A 47 -5.678 -4.030 -1.232 1.00 0.00 N ATOM 626 CA GLN A 47 -5.781 -5.479 -1.043 1.00 0.00 C ATOM 627 C GLN A 47 -6.448 -6.191 -2.236 1.00 0.00 C ATOM 628 O GLN A 47 -6.218 -7.378 -2.452 1.00 0.00 O ATOM 629 CB GLN A 47 -6.535 -5.854 0.243 1.00 0.00 C ATOM 630 CG GLN A 47 -6.017 -5.340 1.601 1.00 0.00 C ATOM 631 CD GLN A 47 -4.658 -5.866 2.066 1.00 0.00 C ATOM 632 OE1 GLN A 47 -3.874 -6.279 1.237 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.312 -5.811 3.355 1.00 0.00 N ATOM 0 H GLN A 47 -6.097 -3.488 -0.476 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.749 -5.822 -0.963 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.563 -5.508 0.133 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.569 -6.942 0.297 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.962 -4.252 1.554 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.756 -5.589 2.363 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.976 -5.463 4.047 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.384 -6.117 3.647 1.00 0.00 H new ATOM 642 N MET A 48 -7.291 -5.500 -3.008 1.00 0.00 N ATOM 643 CA MET A 48 -7.973 -6.049 -4.192 1.00 0.00 C ATOM 644 C MET A 48 -7.096 -5.955 -5.450 1.00 0.00 C ATOM 645 O MET A 48 -7.363 -6.599 -6.466 1.00 0.00 O ATOM 646 CB MET A 48 -9.265 -5.264 -4.463 1.00 0.00 C ATOM 647 CG MET A 48 -10.144 -4.990 -3.242 1.00 0.00 C ATOM 648 SD MET A 48 -11.520 -6.129 -2.931 1.00 0.00 S ATOM 649 CE MET A 48 -10.636 -7.506 -2.166 1.00 0.00 C ATOM 0 H MET A 48 -7.526 -4.524 -2.827 1.00 0.00 H new ATOM 0 HA MET A 48 -8.187 -7.097 -3.980 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.000 -4.310 -4.918 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.855 -5.814 -5.196 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.504 -4.987 -2.360 1.00 0.00 H new ATOM 0 HG3 MET A 48 -10.555 -3.985 -3.341 1.00 0.00 H new ATOM 0 HE1 MET A 48 -10.763 -8.402 -2.773 1.00 0.00 H new ATOM 0 HE2 MET A 48 -9.576 -7.263 -2.095 1.00 0.00 H new ATOM 0 HE3 MET A 48 -11.035 -7.685 -1.167 1.00 0.00 H new ATOM 659 N SER A 49 -6.072 -5.110 -5.406 1.00 0.00 N ATOM 660 CA SER A 49 -5.089 -4.870 -6.445 1.00 0.00 C ATOM 661 C SER A 49 -3.749 -5.541 -6.122 1.00 0.00 C ATOM 662 O SER A 49 -2.829 -5.476 -6.942 1.00 0.00 O ATOM 663 CB SER A 49 -4.947 -3.352 -6.597 1.00 0.00 C ATOM 664 OG SER A 49 -6.053 -2.850 -7.331 1.00 0.00 O ATOM 0 H SER A 49 -5.899 -4.535 -4.581 1.00 0.00 H new ATOM 0 HA SER A 49 -5.418 -5.311 -7.386 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.902 -2.879 -5.616 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.016 -3.112 -7.110 1.00 0.00 H new ATOM 0 HG SER A 49 -5.967 -1.879 -7.429 1.00 0.00 H new ATOM 670 N ALA A 50 -3.604 -6.145 -4.940 1.00 0.00 N ATOM 671 CA ALA A 50 -2.294 -6.563 -4.468 1.00 0.00 C ATOM 672 C ALA A 50 -1.975 -7.997 -4.874 1.00 0.00 C ATOM 673 O ALA A 50 -2.504 -8.938 -4.284 1.00 0.00 O ATOM 674 CB ALA A 50 -2.161 -6.315 -2.966 1.00 0.00 C ATOM 0 H ALA A 50 -4.373 -6.351 -4.302 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.538 -5.949 -4.958 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.174 -6.634 -2.631 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.288 -5.252 -2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.926 -6.882 -2.435 1.00 0.00 H new ATOM 680 N GLN A 51 -1.069 -8.154 -5.841 1.00 0.00 N ATOM 681 CA GLN A 51 -0.712 -9.401 -6.501 1.00 0.00 C ATOM 682 C GLN A 51 0.794 -9.663 -6.362 1.00 0.00 C ATOM 683 O GLN A 51 1.604 -9.348 -7.243 1.00 0.00 O ATOM 684 CB GLN A 51 -1.194 -9.389 -7.958 1.00 0.00 C ATOM 685 CG GLN A 51 -0.869 -8.076 -8.687 1.00 0.00 C ATOM 686 CD GLN A 51 -0.771 -8.274 -10.189 1.00 0.00 C ATOM 687 OE1 GLN A 51 0.323 -8.300 -10.753 1.00 0.00 O ATOM 688 NE2 GLN A 51 -1.896 -8.461 -10.861 1.00 0.00 N ATOM 0 H GLN A 51 -0.536 -7.363 -6.202 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.219 -10.234 -6.014 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.734 -10.219 -8.494 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.271 -9.553 -7.980 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.640 -7.338 -8.467 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.072 -7.675 -8.311 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.792 -8.435 -10.373 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.867 -8.631 -11.866 1.00 0.00 H new